CID 9604871

(+)-cis-2,4(1h,3h)-pyrimidinedione, 1-[(2r,4r)-2-[[[(2r,4s)-4-phenyl-2-oxido-1,3,2-dioxaphosphorinan-2-yl]oxy]methyl]-1,3-dioxolan-4-yl]-5-methyl-

Structural Information

Molecular Formula
C18H21N2O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CO[C@H](O2)CO[P@@]3(=O)OCC[C@H](O3)C4=CC=CC=C4
InChI
InChI=1S/C18H21N2O8P/c1-12-9-20(18(22)19-17(12)21)15-10-24-16(27-15)11-26-29(23)25-8-7-14(28-29)13-5-3-2-4-6-13/h2-6,9,14-16H,7-8,10-11H2,1H3,(H,19,21,22)/t14-,15+,16+,29+/m0/s1
InChIKey
NXKKOAMATJBOEM-ZRQGWTPZSA-N
Compound name
5-methyl-1-[(2R,4R)-2-[[(2R,4S)-2-oxo-4-phenyl-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.10355 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.11083 196.4
[M+Na]+ 447.09277 202.6
[M-H]- 423.09627 206.5
[M+NH4]+ 442.13737 200.5
[M+K]+ 463.06671 204.6
[M+H-H2O]+ 407.10081 184.4
[M+HCOO]- 469.10175 214.0
[M+CH3COO]- 483.11740 220.9
[M+Na-2H]- 445.07822 194.6
[M]+ 424.10300 198.6
[M]- 424.10410 198.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.